Materials Data on Cs2TiOF5 by Materials Project

Abstract

Cs2TiOF5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs is bonded in a 5-coordinate geometry to one O and four F atoms. The Cs–O bond length is 3.01 Å. There are two shorter (3.00 Å) and two longer (3.12 Å) Cs–F bond lengths. Ti is bonded to six F atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ti–F bond distances ranging from 1.86–2.03 Å. O is bonded in an L-shaped geometry to two equivalent Cs atoms. There are three inequivalent F sites. In the first F site, F is bonded in a distorted single-bond geometry to two equivalent Cs and one Ti atom. In the second F site, F is bonded in a distorted single-bond geometry to two equivalent Cs and one Ti atom. In the third F site, F is bonded in a linear geometry to two equivalent Ti atoms.